3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline

C20H16ClN3 — CID 95930147

IUPAC3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline
SMILESCc1ccc(-n2c(-c3cccc(N)c3)nc3ccccc32)cc1Cl
InChIInChI=1S/C20H16ClN3/c1-13-9-10-16(12-17(13)21)24-19-8-3-2-7-18(19)23-20(24)14-5-4-6-15(22)11-14/h2-12H,22H2,1H3
InChIKeyDCLPZINHLSFVDJ-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.24
Rot. Bonds2

About 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline

3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline (PubChem CID 95930147) has the molecular formula C20H16ClN3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline
PubChem CID95930147
Molecular FormulaC20H16ClN3
Molecular Weight333.82 g/mol
Exact Mass333.10
IUPAC Name3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline
SMILESCc1ccc(-n2c(-c3cccc(N)c3)nc3ccccc32)cc1Cl
InChIInChI=1S/C20H16ClN3/c1-13-9-10-16(12-17(13)21)24-19-8-3-2-7-18(19)23-20(24)14-5-4-6-15(22)11-14/h2-12H,22H2,1H3
InChIKeyDCLPZINHLSFVDJ-UHFFFAOYSA-N
XLogP5.24
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(3-aminophenyl)benzimidazol-1-amine
CID 83430363
3-(1-propan-2-ylbenzimidazol-2-yl)aniline
CID 4605444
1-(4-chlorophenyl)-2-(3-methoxyphenyl)benzimidazole
CID 134816857
1-naphthalen-2-yl-2-phenylbenzimidazole
CID 134454984
3-(7-chloro-1-propan-2-ylbenzimidazol-2-yl)aniline
CID 60788267
3-[3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]aniline
CID 10132742
2-carbazol-9-yl-9-[3-(1-phenylbenzimidazol-2-yl)phenyl]carbazole
CID 144777561
4-[4-[3-[4-phenyl-6-[3-[3-(2-phenylbenzimidazol-1-yl)phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]phenyl]aniline
CID 170034469
9-[4-[2-[3-[1-[4-[3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazol-9-yl]phenyl]benzimidazol-2-yl]phenyl]benzimidazol-1-yl]phenyl]-3,6-bis(3,6-ditert-butylcarbazol-9-yl)carbazole
CID 153452165
4-[2-(4-aminophenyl)benzimidazol-1-yl]phenol
CID 132528735
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-(3-phenylphenyl)benzimidazole
CID 155173937
1-dibenzofuran-2-yl-2-[3-(1-dibenzofuran-2-ylbenzimidazol-2-yl)phenyl]benzimidazole
CID 58037471

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline?
The IUPAC name of 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline (CID 95930147) is 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline.
What is the SMILES notation for 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline?
The canonical SMILES for 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline is Cc1ccc(-n2c(-c3cccc(N)c3)nc3ccccc32)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline?
The InChIKey is DCLPZINHLSFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3/c1-13-9-10-16(12-17(13)21)24-19-8-3-2-7-18(19)23-20(24)14-5-4-6-15(22)11-14/h2-12H,22H2,1H3.
What are the key properties of 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline?
3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline has a molecular weight of 333.82 g/mol, XLogP of 5.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methylphenyl)benzimidazol-2-yl]aniline is sourced from PubChem (CID 95930147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).